Plovdiv University, Faculty of Chemistry, 24 Tzar Assen Str., 4000 Plovdiv, Bulgaria.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 May;108:211-22. doi: 10.1016/j.saa.2013.01.088. Epub 2013 Feb 14.
A new stilbazolium dye 4-{(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl}-1-methylquinolinium iodide monohydrate (DANSQI) having enlarged π-conjugated system was synthesized and characterized by X-ray diffraction, IR, Raman, UV-Vis, Fluorescence, (1)H- and (13)C NMR spectroscopy. Quantum chemical calculations were performed to obtain electronic structure and vibrational data, using DFT. The crystals are monoclinic, space group P21/n, with a=8.0751(14), b=25.839(4), c=10.9031(15) Å, V=2141.4(6) Å(3), and Z=4 (at 300(2) K). The unit cell contains four molecules of the dye, participating in weak intermolecular interactions. The cation is nearly flat with a deviation of the planarity of 5.08 (1)°. The dye investigated is the first stilbazolium iodide containing water molecule in the solid state therefore the N-dimethylamino group declines significantly from planarity, as indicated by C13N1C2C3 torsion angle of 16.08°. The dye studied shows solvatochromism of 84 nm in visible region and very large Stokes shift up to 253 nm. The intensity of fluorescence bands strongly depends on solvent polarity.
一种具有扩大的π共轭体系的新型三氮唑鎓染料 4-{(E)-2-[4-(二甲氨基)萘-1-基]乙烯基}-1-甲基喹啉翁碘化物一水合物（DANSQI），通过 X 射线衍射、IR、拉曼、UV-Vis、荧光、（1）H 和（13）C NMR 光谱进行了合成和表征。通过使用 DFT 进行量子化学计算，获得了电子结构和振动数据。晶体为单斜晶系，空间群 P21/n，a=8.0751(14)，b=25.839(4)，c=10.9031(15)Å，V=2141.4(6)Å(3)，Z=4（在 300(2)K 时）。晶胞中包含四个染料分子，参与弱分子间相互作用。阳离子几乎是平面的，平面性偏差为 5.08（1）°。所研究的染料是固态中第一个含有水分子的三氮唑鎓碘化物，因此 N-二甲基氨基基团明显偏离平面，如 C13N1C2C3 扭转角为 16.08°所示。研究的染料在可见区域显示出 84nm 的溶剂致变色性和高达 253nm 的非常大的斯托克斯位移。荧光带的强度强烈依赖于溶剂极性。
